Molecular Properties | |
SMILES: | O=C(Nc1cncc2oncc12)[C@@H]1CCNc2ccc(Cl)cc21 |
MW: | 328.07 |
Fraction sp3: | 0.19 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 80.05 |
cLogP: | 3.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-92e193ae-2
0.632
PET-UNK-b1ef24dc-9
0.632
MIC-UNK-91acba05-5
0.632
ALP-POS-477dc5b7-2
0.632
EDJ-MED-92e193ae-1
0.632
PET-UNK-b1ef24dc-12
0.625
PET-UNK-b1ef24dc-7
0.621
PET-UNK-7f7e354d-2
0.618
BEN-DND-d1eb1f41-10
0.602
MAT-POS-86c60949-2
0.602
PET-UNK-b1ef24dc-15
0.600
BEN-DND-d1eb1f41-3
0.594
PET-UNK-b1ef24dc-23
0.578
PET-UNK-b1ef24dc-19
0.559
PET-UNK-b1ef24dc-10
0.554
BEN-DND-d1eb1f41-5
0.553
DAR-DIA-06c53477-5
0.548
PET-UNK-e274cad4-9
0.548
DAR-DIA-06c53477-6
0.548
DAR-DIA-06c53477-4
0.548
PET-UNK-e274cad4-4
0.543
BEN-DND-d1eb1f41-1
0.537
PET-UNK-b1ef24dc-27
0.531
PET-UNK-b1ef24dc-35
0.526
BEN-DND-d1eb1f41-2
0.515
PET-UNK-b1ef24dc-31
0.510
EDG-MED-fe7487f8-4
0.484
BEN-DND-02317c5c-6
0.464
BEN-DND-f06bfa8e-6
0.464
ALF-EVA-82cf4849-10
0.451
ERI-UCB-b3e6b0c2-2
0.450
PET-UNK-b1ef24dc-3
0.444
MAT-POS-ec6d90b7-5
0.440
EDJ-MED-611d11e7-5
0.440
ALP-UNI-8d415491-6
0.440
ALP-UNI-8d415491-3
0.433
MAR-UCB-6ab2ec87-1
0.433
ALF-EVA-82cf4849-9
0.433
ERI-UCB-b3e6b0c2-11
0.431
ERI-UCB-b3e6b0c2-5
0.427
ALP-UNI-ba800595-2
0.426
ALP-POS-fe871b40-10
0.426
ALP-UNI-8d415491-4
0.424
MAT-POS-78e1d523-5
0.424
MAT-POS-78e1d523-6
0.424
ALP-UNI-3735e77e-4
0.424
MAT-POS-f9802937-8
0.424
MAT-POS-f9802937-9
0.424
EDJ-MED-611d11e7-11
0.424
DAR-DIA-5a24bef0-2
0.422
PET-UNK-b38839dc-3
0.420
ALP-POS-82da25a3-2
0.417
ALF-EVA-82cf4849-6
0.417
ALF-EVA-82cf4849-1
0.416
ALF-EVA-b701bd13-1
0.413
ALF-EVA-b701bd13-2
0.413
MAT-POS-ec6d90b7-6
0.410
MAT-POS-96f51285-6
0.410
EDJ-MED-611d11e7-2
0.410
ALP-UNI-8d415491-5
0.410
EDJ-MED-611d11e7-8
0.410
BEN-DND-f06bfa8e-1
0.408
ALP-POS-ce760d3f-3
0.406
BEN-DND-4f474d93-2
0.406
MAT-POS-e69ad64a-1
0.406
ALF-EVA-82cf4849-2
0.404
ALP-POS-82da25a3-1
0.404
ERI-UCB-b3e6b0c2-16
0.404
ERI-UCB-b3e6b0c2-8
0.404
PET-UNK-b38839dc-15
0.402
ROB-UNI-322e8f70-2
0.402
ALF-EVA-82cf4849-7
0.400
MAK-UNK-8be7dca9-8
0.396
PET-UNK-ab76d8f6-3
0.396
BEN-DND-4f474d93-1
0.396
BEN-DND-4f474d93-3
0.396
ALP-POS-ce760d3f-2
0.396
ALF-EVA-5b152d2f-3
0.396
ERI-UCB-8d4e5055-2
0.395
MAT-POS-8695a11f-2
0.395
PET-UNK-0df12184-2
0.394
BEN-DND-c852c98b-4
0.392
EDJ-MED-ba7e64f2-1
0.392
MAT-POS-8040981b-1
0.390
PET-UNK-c65ea24c-3
0.389
MAT-POS-14f31916-5
0.388
ALP-UNI-8d415491-1
0.388
MAK-UNK-8be7dca9-5
0.387
PET-UNK-c65ea24c-15
0.383
ERI-UCB-8d4e5055-1
0.383
MAK-UNK-8be7dca9-1
0.383
MAT-POS-b3e365b9-1
0.382
MAT-POS-b3e365b9-2
0.382
ALP-UNI-ba800595-1
0.382
MAT-POS-f7918075-1
0.382
PET-UNK-b1ef24dc-5
0.382
PET-UNK-b1ef24dc-8
0.382
VLA-UCB-1dbca3b4-15
0.382
JAG-UCB-571deb56-2
0.382
MAK-UNK-8be7dca9-2
0.380